It is of great importance to predict the adsorption of micropollutants onto CNTs, which is not only useful for exploring their potential adsorbent applications, but also helpful for better understanding their fate and risks in aquatic environments. This study experimentally examined the adsorption affinities of thirty-one micropollutants on four multi-walled CNTs (MWCNTs) with different functional groups (non-functionalized, -COOH, -OH, and -NH). The properties of each adsorbent were predicted based on the linear free energy relationship (LFER) model. The experimental results showed that MWCNTs-COOH has remarkable adsorption affinities for positively charged compounds (1.996-3.203 log unit), whereas MWCNTs-NH has high adsorption affinities for negatively charged compounds (1.360-3.073 log unit). Regarding neutral compounds, there was no significant difference in adsorption affinities of all types of CNTs. According to modeling results, the adsorption affinity can be accurately predicted using LFER models with R in the range of 0.81-0.91. Based on the developed models, the adsorption mechanism and contribution of individual intermolecular interactions to the overall adsorption were interpreted. For non-functionalized MWCNTs, molecular interactions induced by molecular volume and H-bonding basicity predominantly contribute to adsorption, whereas for functionalized MWCNTs, the Coulombic interaction due to the charges is an important factor.
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